data_UV4 # _chem_comp.id UV4 _chem_comp.name "3-(benzoylamino)-N-oxobenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-26 _chem_comp.pdbx_modified_date 2016-03-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 254.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UV4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5FUE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal UV4 C01 C01 C 0 1 Y N N 56.142 10.688 39.608 -0.615 -1.711 0.514 C01 UV4 1 UV4 C02 C02 C 0 1 Y N N 55.262 10.322 38.589 -1.883 -2.264 0.531 C02 UV4 2 UV4 C03 C03 C 0 1 Y N N 54.128 9.555 38.876 -2.990 -1.470 0.320 C03 UV4 3 UV4 C04 C04 C 0 1 Y N N 53.874 9.143 40.182 -2.833 -0.098 0.088 C04 UV4 4 UV4 C05 C05 C 0 1 N N N 52.644 8.321 40.518 -4.016 0.755 -0.138 C05 UV4 5 UV4 O06 O06 O 0 1 N N N 52.613 7.623 41.516 -3.877 1.945 -0.339 O06 UV4 6 UV4 N07 N07 N 0 1 N N N 51.571 8.377 39.731 -5.251 0.215 -0.121 N07 UV4 7 UV4 O08 O08 O 0 1 N N N 50.593 7.674 39.953 -6.227 0.919 -0.307 O08 UV4 8 UV4 C09 C09 C 0 1 Y N N 54.763 9.520 41.190 -1.552 0.460 0.071 C09 UV4 9 UV4 C10 C10 C 0 1 Y N N 55.898 10.281 40.921 -0.447 -0.348 0.284 C10 UV4 10 UV4 N11 N11 N 0 1 N N N 56.714 10.635 41.956 0.837 0.205 0.269 N11 UV4 11 UV4 C12 C12 C 0 1 N N N 57.971 10.229 42.143 1.877 -0.519 -0.190 C12 UV4 12 UV4 O13 O13 O 0 1 N N N 58.618 9.709 41.259 1.686 -1.616 -0.678 O13 UV4 13 UV4 C14 C14 C 0 1 Y N N 58.634 10.418 43.481 3.250 0.020 -0.098 C14 UV4 14 UV4 C15 C15 C 0 1 Y N N 59.421 9.399 44.021 4.330 -0.728 -0.572 C15 UV4 15 UV4 C16 C16 C 0 1 Y N N 60.043 9.570 45.252 5.609 -0.218 -0.484 C16 UV4 16 UV4 C17 C17 C 0 1 Y N N 59.884 10.766 45.949 5.823 1.030 0.073 C17 UV4 17 UV4 C18 C18 C 0 1 Y N N 59.102 11.788 45.413 4.758 1.776 0.544 C18 UV4 18 UV4 C19 C19 C 0 1 Y N N 58.481 11.609 44.180 3.473 1.281 0.457 C19 UV4 19 UV4 H01 H01 H 0 1 N N N 57.012 11.286 39.381 0.247 -2.338 0.684 H01 UV4 20 UV4 H02 H02 H 0 1 N N N 55.457 10.633 37.573 -2.006 -3.322 0.710 H02 UV4 21 UV4 H03 H03 H 0 1 N N N 53.448 9.282 38.083 -3.978 -1.905 0.334 H03 UV4 22 UV4 H09 H09 H 0 1 N N N 54.565 9.213 42.206 -1.423 1.517 -0.108 H09 UV4 23 UV4 HN11 HN11 H 0 0 N N N 56.333 11.258 42.639 0.979 1.110 0.588 HN11 UV4 24 UV4 H15 H15 H 0 1 N N N 59.547 8.473 43.479 4.164 -1.702 -1.006 H15 UV4 25 UV4 H16 H16 H 0 1 N N N 60.648 8.778 45.667 6.445 -0.795 -0.850 H16 UV4 26 UV4 H17 H17 H 0 1 N N N 60.367 10.901 46.905 6.826 1.424 0.140 H17 UV4 27 UV4 H18 H18 H 0 1 N N N 58.978 12.715 45.952 4.931 2.750 0.978 H18 UV4 28 UV4 H19 H19 H 0 1 N N N 57.876 12.401 43.764 2.641 1.866 0.822 H19 UV4 29 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal UV4 C01 C02 DOUB Y N 1 UV4 C01 C10 SING Y N 2 UV4 C02 C03 SING Y N 3 UV4 C03 C04 DOUB Y N 4 UV4 C04 C05 SING N N 5 UV4 C04 C09 SING Y N 6 UV4 C05 O06 DOUB N N 7 UV4 C05 N07 SING N N 8 UV4 N07 O08 DOUB N N 9 UV4 C09 C10 DOUB Y N 10 UV4 C10 N11 SING N N 11 UV4 N11 C12 SING N N 12 UV4 C12 O13 DOUB N N 13 UV4 C12 C14 SING N N 14 UV4 C14 C15 DOUB Y N 15 UV4 C14 C19 SING Y N 16 UV4 C15 C16 SING Y N 17 UV4 C16 C17 DOUB Y N 18 UV4 C17 C18 SING Y N 19 UV4 C18 C19 DOUB Y N 20 UV4 C01 H01 SING N N 21 UV4 C02 H02 SING N N 22 UV4 C03 H03 SING N N 23 UV4 C09 H09 SING N N 24 UV4 N11 HN11 SING N N 25 UV4 C15 H15 SING N N 26 UV4 C16 H16 SING N N 27 UV4 C17 H17 SING N N 28 UV4 C18 H18 SING N N 29 UV4 C19 H19 SING N N 30 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor UV4 SMILES ACDLabs 12.01 "c1ccc(C(=O)N=O)cc1NC(=O)c2ccccc2" UV4 InChI InChI 1.03 "InChI=1S/C14H10N2O3/c17-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(18)16-19/h1-9H,(H,15,17)" UV4 InChIKey InChI 1.03 BZGLPPUMZXGKFN-UHFFFAOYSA-N UV4 SMILES_CANONICAL CACTVS 3.385 "O=NC(=O)c1cccc(NC(=O)c2ccccc2)c1" UV4 SMILES CACTVS 3.385 "O=NC(=O)c1cccc(NC(=O)c2ccccc2)c1" UV4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)Nc2cccc(c2)C(=O)N=O" UV4 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)Nc2cccc(c2)C(=O)N=O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier UV4 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(benzoylamino)-N-oxobenzamide" UV4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-benzamido-N-oxidanylidene-benzamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UV4 "Create component" 2016-01-26 EBI UV4 "Initial release" 2016-03-09 RCSB #